[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone

C22H26N4O3 — CID 17324348

IUPAC[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1C
InChIInChI=1S/C22H26N4O3/c1-15-3-4-17(13-16(15)2)22(27)25-11-9-24(10-12-25)19-7-8-21(26(28)29)20(14-19)23-18-5-6-18/h3-4,7-8,13-14,18,23H,5-6,9-12H2,1-2H3
InChIKeyAGWQNEPHUHMQMZ-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.75
Rot. Bonds5

About [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone

[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone (PubChem CID 17324348) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
PubChem CID17324348
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1C
InChIInChI=1S/C22H26N4O3/c1-15-3-4-17(13-16(15)2)22(27)25-11-9-24(10-12-25)19-7-8-21(26(28)29)20(14-19)23-18-5-6-18/h3-4,7-8,13-14,18,23H,5-6,9-12H2,1-2H3
InChIKeyAGWQNEPHUHMQMZ-UHFFFAOYSA-N
XLogP3.75
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17324353
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2980715
(3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17088027
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7123175
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 3261712
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113

Frequently Asked Questions

What is the IUPAC name of [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone (CID 17324348) is [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1C.
What is the InChIKey of [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
The InChIKey is AGWQNEPHUHMQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15-3-4-17(13-16(15)2)22(27)25-11-9-24(10-12-25)19-7-8-21(26(28)29)20(14-19)23-18-5-6-18/h3-4,7-8,13-14,18,23H,5-6,9-12H2,1-2H3.
What are the key properties of [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone has a molecular weight of 394.48 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 17324348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).